Members

Principal Investigator

Alberto Roldan

Alberto is a motivated computational materials scientist with an interest in dynamic processes on surfaces, especially those relevant to heterogeneous catalysis. His research is based on computer simulation, linking materials composition and atomic structure to reactivity relevant to chemistry and sustainable industry. His background and skills, especially his research record on nanoparticles and heterogeneous catalysis, have given him special insight into the dynamic activity of interfaces and their effect on structural stability, which are crucial for smart material and catalyst design. His research, hence, aims to improve the energy efficiency and sustainability of chemical processes driven by a deep understanding of the structure-activity-stability relationship.

Postdocs

Alexandre Boucher

Upon finishing the PhD in 2024 in the group, Alex obtained funding from EPSRC impact acceleration accounts, further broadening the impact of his research. He followed it up as a leading postdoc in the EU FASTER project. --- 2025/202X ---

Michael Higham

Michael completed a PhD at the Institut Català d'Investigació Química (ICIQ), applying computational techniques to investigate heterogeneous catalysis for halogen chemistry. In 2018, he joined Cardiff University as a Global Challenges Research Fund (GCRF) postdoctoral fellow, working with Prof. Sir Richard Catlow and the U.K. Catalysis Hub on a project modelling Cu-based heterogeneous catalyst materials for CO2 hydrogenation to methanol. In 2021, Michael joined University College London (UCL) as a Research Fellow in Computational Chemistry, contributing to a UKRI project developing the next generation of ammonia synthesis catalysts, focusing on novel mechanisms for ammonia formation over metal nitride catalysts. In 2025, Michael returned to Cardiff as a Research Fellow within the Sustainable Chemicals and Materials Manufacturing  (SCHEMA) Hub, modelling supported metal alloy catalyst systems for CO2 reduction. In May 2026, Michael joined the group funded by the Great British Chemicals (GBC) project to model electrocatalytic CO2 reduction and the impact of plasmonic phenomena. --- 2026/202X ---

PhD Students

Lucas Rivera Blair

Lucas completed his MChem in Chemistry at the University of Strathclyde, Glasgow, in 2025. His master's thesis was a computational study titled 'Understanding INVEST: Computational Analysis of Excited-State Properties, Solvent Influence and Design Strategies,' throughout which he gained experience in DFT and MCSCF methods. During his undergraduate degree, he completed an industrial placement in Zurich, Switzerland, where he was responsible for the synthesis and characterisation of thermo-reversible polymers. In his final year of study, he was awarded the Andersonian Centenary Prize. He is currently pursuing a PhD on the electrochemical conversion of CO2 in collaboration with Aarhus University. --- 2025/-- 

Aliya Amanzhol

Aliya Amanzhol graduated with an MSc in chemistry from Gazi University in 2024 under the Türkiye Scholarship Programme. In October 2025, she joined the Roldan Group as a PhD researcher funded by the Bolashak International Scholarship Programme of Kazakhstan. Her research focuses on developing ruthenium-based catalysts for ammonia synthesis and decomposition, aiming to improve catalyst activity, stability, and mechanistic understanding through computational studies. --- 2025/--